CID 16991

O,o-diethyl s-methyl phosphorothioate

Structural Information

Molecular Formula

C₅H₁₃O₃PS

SMILES

CCOP(=O)(OCC)SC

InChI

InChI=1S/C5H13O3PS/c1-4-7-9(6,10-3)8-5-2/h4-5H2,1-3H3

InChIKey

GWEDODYYNURODY-UHFFFAOYSA-N

Compound name

1-[ethoxy(methylsulfanyl)phosphoryl]oxyethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 184.0323 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	185.03958	137.6
[M+Na]+	207.02152	145.2
[M-H]-	183.02502	137.2
[M+NH4]+	202.06612	158.8
[M+K]+	222.99546	145.2
[M+H-H2O]+	167.02956	130.6
[M+HCOO]-	229.03050	161.3
[M+CH3COO]-	243.04615	180.4
[M+Na-2H]-	205.00697	139.2
[M]+	184.03175	145.2
[M]-	184.03285	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe